[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate

C31H43N4O9S+ — CID 3069556

IUPAC[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccc4[nH]c(C(=O)OCC)c(C[N+](C)(C)C)c4c3)cc2c1C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C30H38N4O5.CH4O4S/c1-9-37-29(35)27-23(17-33(3,4)5)21-15-19(11-13-25(21)31-27)39-20-12-14-26-22(16-20)24(18-34(6,7)8)28(32-26)30(36)38-10-2;1-5-6(2,3)4/h11-16H,9-10,17-18H2,1-8H3;1H3,(H,2,3,4)/p+1
InChIKeyGMONTUCXKCLNKB-UHFFFAOYSA-O
MW647.77 g/mol
LogP4.30
Rot. Bonds11

About [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate

[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate (PubChem CID 3069556) has the molecular formula C31H43N4O9S+ and a molecular weight of 647.77 g/mol. Its IUPAC name is [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate
PubChem CID3069556
Molecular FormulaC31H43N4O9S+
Molecular Weight647.77 g/mol
Exact Mass647.27
IUPAC Name[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate
SMILESCCOC(=O)c1[nH]c2ccc(Oc3ccc4[nH]c(C(=O)OCC)c(C[N+](C)(C)C)c4c3)cc2c1C[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C30H38N4O5.CH4O4S/c1-9-37-29(35)27-23(17-33(3,4)5)21-15-19(11-13-25(21)31-27)39-20-12-14-26-22(16-20)24(18-34(6,7)8)28(32-26)30(36)38-10-2;1-5-6(2,3)4/h11-16H,9-10,17-18H2,1-8H3;1H3,(H,2,3,4)/p+1
InChIKeyGMONTUCXKCLNKB-UHFFFAOYSA-O
XLogP4.30
TPSA159.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate?
The IUPAC name of [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate (CID 3069556) is [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate?
The canonical SMILES for [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate is CCOC(=O)c1[nH]c2ccc(Oc3ccc4[nH]c(C(=O)OCC)c(C[N+](C)(C)C)c4c3)cc2c1C[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate?
The InChIKey is GMONTUCXKCLNKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N4O5.CH4O4S/c1-9-37-29(35)27-23(17-33(3,4)5)21-15-19(11-13-25(21)31-27)39-20-12-14-26-22(16-20)24(18-34(6,7)8)28(32-26)30(36)38-10-2;1-5-6(2,3)4/h11-16H,9-10,17-18H2,1-8H3;1H3,(H,2,3,4)/p+1.
What are the key properties of [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate?
[2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate has a molecular weight of 647.77 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbonyl-5-[[2-ethoxycarbonyl-3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]oxy]-1H-indol-3-yl]methyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 3069556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).